6187294 -OEChem-04192409003D 52 55 0 0 0 0 0 0 0999 V2000 6.4649 1.4990 0.8709 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.3636 -0.1410 0.2421 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7819 2.1403 0.3541 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.2596 -0.8650 0.7983 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.3243 1.2248 -0.1646 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1399 -0.7818 -0.2888 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.5779 -0.4132 -0.5978 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1177 -0.6322 -0.8644 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0073 -0.2348 0.1574 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7484 -0.4509 -0.0154 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2131 0.9105 0.2131 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1747 0.8017 0.1262 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4137 -1.4889 0.0146 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9742 -1.5978 -0.0724 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1816 0.7721 -1.0024 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3142 -1.3979 0.0514 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2154 -0.5659 -0.1083 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8831 0.6263 0.4235 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5077 -0.5743 -0.1866 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2844 -0.0080 -0.1040 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5003 0.2390 0.2324 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5392 0.9753 -0.7547 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6718 -1.1946 0.2990 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0958 0.3769 0.3068 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2308 0.9789 0.5997 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5190 -1.4513 -0.6354 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2117 0.0932 0.1466 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8627 -1.1067 -0.4632 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6994 0.2049 0.1554 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1247 2.8369 -0.8423 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.6543 -0.7756 1.1088 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9353 -1.7021 -1.0224 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8166 -0.1107 -1.7822 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7558 1.7183 0.1498 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0137 -2.3941 -0.0127 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4225 -2.5821 -0.1784 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6098 1.5455 -1.5078 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8461 -2.3247 0.3715 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5848 -1.4967 -0.5344 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9965 1.9074 -1.0762 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2116 -1.9874 0.8092 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7225 1.2896 0.7629 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5107 1.9141 1.0749 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2576 -2.3914 -1.1131 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2610 0.3471 0.2732 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6393 -1.7831 -0.8093 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2306 3.0276 -1.4443 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5698 3.7962 -0.5641 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8558 2.2692 -1.4255 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.9501 -1.6979 1.6157 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.8379 0.0696 1.7787 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.2393 -0.6748 0.1899 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 1 21 1 0 0 0 0 2 8 1 0 0 0 0 2 9 1 0 0 0 0 3 11 1 0 0 0 0 3 30 1 0 0 0 0 4 29 1 0 0 0 0 4 31 1 0 0 0 0 5 29 2 0 0 0 0 6 19 1 0 0 0 0 6 21 2 0 0 0 0 7 8 1 0 0 0 0 7 15 2 0 0 0 0 7 16 1 0 0 0 0 8 32 1 0 0 0 0 8 33 1 0 0 0 0 9 11 2 0 0 0 0 9 13 1 0 0 0 0 10 12 2 0 0 0 0 10 14 1 0 0 0 0 10 17 1 0 0 0 0 11 12 1 0 0 0 0 12 34 1 0 0 0 0 13 14 2 0 0 0 0 13 35 1 0 0 0 0 14 36 1 0 0 0 0 15 22 1 0 0 0 0 15 37 1 0 0 0 0 16 23 2 0 0 0 0 16 38 1 0 0 0 0 17 24 2 0 0 0 0 17 39 1 0 0 0 0 18 19 1 0 0 0 0 18 25 2 0 0 0 0 19 26 2 0 0 0 0 20 22 2 0 0 0 0 20 23 1 0 0 0 0 20 29 1 0 0 0 0 21 24 1 0 0 0 0 22 40 1 0 0 0 0 23 41 1 0 0 0 0 24 42 1 0 0 0 0 25 27 1 0 0 0 0 25 43 1 0 0 0 0 26 28 1 0 0 0 0 26 44 1 0 0 0 0 27 28 2 0 0 0 0 27 45 1 0 0 0 0 28 46 1 0 0 0 0 30 47 1 0 0 0 0 30 48 1 0 0 0 0 30 49 1 0 0 0 0 31 50 1 0 0 0 0 31 51 1 0 0 0 0 31 52 1 0 0 0 0 M END > 6187294 > 1 > 3 46 76 39 42 49 67 77 88 83 51 26 66 69 43 2 68 33 21 80 79 8 81 13 44 6 84 71 85 87 89 4 48 38 70 78 74 1 27 32 5 50 82 31 40 23 17 64 7 59 86 24 57 34 65 45 18 58 28 35 60 54 75 19 16 37 29 20 47 15 55 53 61 90 62 30 63 41 56 10 25 22 91 73 52 72 36 9 12 11 14 > 44 1 -0.08 10 0.03 11 0.08 12 -0.15 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 -0.18 18 0.04 19 0.23 2 -0.36 20 0.09 21 0.33 22 -0.15 23 -0.15 24 -0.11 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 0.63 3 -0.36 30 0.28 31 0.28 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.43 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 5 -0.57 6 -0.57 7 -0.14 8 0.42 9 0.08 > 8 > 8 1 2 acceptor 1 3 acceptor 1 5 acceptor 1 6 acceptor 5 1 6 18 19 21 rings 6 18 19 25 26 27 28 rings 6 7 15 16 20 22 23 rings 6 9 10 11 12 13 14 rings > 31 > 0 > 0 > 1 > 0 > 0 > 1 > 1 > 005E691E00000003 > 105.3373 > 40.675 > 10050765 1 18122342372513518270 10076449 9 18335420162265097597 11135926 11 18411688890127425639 12013929 2 18343021073078070179 12089408 11 16845568738094929164 12522641 33 16988847177033423334 14251764 18 13984659240209927566 14251764 46 18407759239742810330 15061470 23 16989125348488822769 15131766 46 14474391743664374626 15247644 1 16081088186676471699 15328684 2 16371829778609302928 15347591 1 17971746666776453330 15510794 2 18341615931662452399 15840311 113 17603590768084317692 16087824 20 18411136897289430645 18335252 98 18408040689250430126 19315958 150 17346605166007853798 20105231 36 18407759244059227627 21267235 1 18409167714101211100 21362267 20 18342174501230228399 21792934 111 17917986192641129304 21792961 116 18408600336642844397 232437 2 18343584053608160191 249057 3 16081374080768236190 3092352 35 16370724833704596330 335352 9 18412822507942078158 33684 2 17847062181541741594 4325135 7 17632294575762847012 439807 62 18060136545048499120 54039377 194 18186804686656668973 58083652 198 15554446353451515962 59521270 166 12751244688620514929 6691757 9 15575004948979684937 67123 10 18334857220980426742 > 613.36 39.64 1.75 0.87 0.72 0.71 -0.01 -4.66 4.95 0.06 -0.18 -0.53 0.08 1.99 > 1327.045 > 338.2 > 2 5 10 $$$$